MassBank of North America

Spectrum CCMSLIB00000578325 for 3-HYDROXYANTHRANILATE

Rating: ★★★★☆

Originally submitted to the Global Natural Product Social Molecular Networking Library as GNPS

SPLASH:
splash10-0a4i-0900000000-19cfe2cda31cf7284669
Submitter:
GNPS Team

Compound Information

Chemical Names

Compound Classification (provided by ClassyFire)

ClassyFire is a freely accessible computational tool that uses the ChemOnt taxonomy to classify chemical entities based on their structure. ClassyFire combines structure search, IUPAC name parsing, and evaluation of logical expressions to retrieve structural features, which are then mapped to the corresponding ChemOnt classes.

Kingdom
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Organic compounds
- Superclass
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  Benzenoids
  - Class
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    Benzene and substituted derivatives
    - Subclass
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      Benzoic acids and derivatives

Compound Metadata

Name	Value
pubmed id Create New Query Add to Query	86
cas number Create New Query Add to Query	548-93-6
molecular formula Create New Query Add to Query	C7H7NO3
total exact mass Create New Query Add to Query	153.042593084
SMILES Create New Query Add to Query	O=C(O)C=1C=CC=C(O)C1N
InChI Create New Query Add to Query	InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11)
InChIKey Create New Query Add to Query	WJXSWCUQABXPFS-UHFFFAOYSA-N

Mass Spectral Metadata

Name	Value
ion source Create New Query Add to Query	LC-ESI
compound source Create New Query Add to Query	Commercial standard
instrument Create New Query Add to Query	Q-Exactive Plus
exact mass Create New Query Add to Query	153.043
charge state Create New Query Add to Query	0
source file Create New Query Add to Query	IROA_PLATE_neg_5_F.mzXML
ms level Create New Query Add to Query	MS2
origin Create New Query Add to Query	GNPS-EMBL-MCF
author Create New Query Add to Query	Alexandrov Theodore, pphapale, Prasad
ionization mode Create New Query Add to Query	negative
spectral entropy Create New Query Add to Query	1.1432784418715431
normalized entropy Create New Query Add to Query	0.35974168560460557
precursor m/z Create New Query Add to Query	152.035
precursor type Create New Query Add to Query	[M-H]-
mass accuracy Create New Query Add to Query	2.085598710932488 ppm
mass error Create New Query Add to Query	-3.1708400001662085E-4 Da